2,2'-디티오살리실 산
2,2'-디티오살리실산 · DSTA · DITHIOSALICYLIC ACID · 2,2'-DITHIOBENZOIC ACID · 2,2'-disulfanediyldibenzoic acid · 2,2'-Dithiodibenzoic acid · Dithioslicylicacid · NSC 213
식별자 및 물리적 특성
| CAS No. | 119-80-2 |
|---|---|
| 분자식 | C14H10O4S2 |
| 평균 분자량 | 306.4 g/mol |
| 단동위원소 질량 | 306.0020508 g/mol |
| SMILES | O=C(O)c1ccccc1SSc1ccccc1C(=O)O |
| InChIKey | LBEMXJWGHIEXRA-UHFFFAOYSA-N |
| PubChem CID | 8409 |
| ChEMBL | CHEMBL118378 |
| EC No. | 204-352-8 |
| DTXSID | DTXSID1059498 |
| 현지명 | 2,2'-디티오살리실 산 |
화학 및 물리적 성질
| XLogP | 3.1 |
|---|---|
| 극성 표면적 | 125 |
| 수소 결합 공여자 수 | 2 |
| 수소 결합 수용자 수 | 6 |
| 회전 가능 결합 수 | 5 |
| 무거운 원자 수 | 20 |
| 형식 전하 | 0 |
| 복잡도 | 327 |
| 물질 분류 | Other Classes -> Other Aromatic Compounds |
| 용해도 | Solubility in water: noneDMSO(약간 용해됨), 메탄올(약간 용해됨) |
| 녹는점 | 287 - 290 °C287-290 °C(lit.) |
| Physical Description | White to yellow solid[ICSC] Yellow or brown powder[Alfa Aesar MSDS]WHITE-TO-YELLOW POWDER. |
| 끓는 점 | 416.97°C (rough estimate) |
| 밀도 | 1.4555 (rough estimate) |
| 증기압 | 0Pa at 25℃ |
| 굴절률 | 1.4950 (estimate) |
| 저장 조건 | Refrigerator |
| pKa(산도 계수) | 3.02±0.36(Predicted) |
| 물리적 상태 | 가루 |
| 색상 | 갈색 |
| 용해도 | 불용성 |
| BRN | 2221810 |
| InChI | 1S/C14H10O4S2/c15-13(16)9-5-1-3-7-11(9)19-20-12-8-4-2-6-10(12)14(17)18/h1-8H,(H,15,16)(H,17,18) |
| InChIKey | LBEMXJWGHIEXRA-UHFFFAOYSA-N |
| SMILES | OC(=O)c1ccccc1SSc2ccccc2C(O)=O |
| LogP(분배 계수) | 1.61 at 25℃ and pH6.2-6.48 |
| EPA | Benzoic acid, 2,2'-dithiobis- (119-80-2) |
화학적 성질
brown powder
안전 및 규제
| GHS 분류 | WarningH315 (99.9%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P271, P272, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 2063 reports by companies from 14 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| 규제 정보 | Status: Active Update: 25-03-2013 https://echa.europa.eu/registration-dossier/-/registered-dossier/11157Benzoic acid, 2,2'-dithiobis-: Does not have an individual approval but may be used under an appropriate group standard |
| 화재 위험 | Combustible. Gives off irritating or toxic fumes (or gases) in a fire. |
| 유해성 요약 | Use protective gloves and glasses when handlingNo listed effects of short-term or long-term exposureProduces corrosive fumes if burned[ICSC] An irritant[Alfa Aesar MSDS] |
| Chemical Dangers | Decomposes on burning. This produces corrosive fumes including sulfur oxides. |
| Hazard Classes and Categories | Skin Irrit. 2 (99.9%) |
| 소화 | Use water spray, foam, powder, carbon dioxide. |
| 응급 조치 | Rinse skin with plenty of water or shower.First rinse with plenty of water for several minutes (remove contact lenses if easily possible), then refer for medical attention.Rinse mouth. Give one or two glasses of water to drink. Refer for medical attention . |
| 안전 보관 | Separated from strong oxidants. Store in an area without drain or sewer access. |
| 누출 처리 | Personal protection: particulate filter respirator adapted to the airborne concentration of the substance. Sweep spilled substance into covered containers. If appropriate, moisten first to prevent dusting. Do NOT let this chemical enter the environment. |
| Eye Prevention | Wear safety spectacles. |
| Fire Prevention | NO open flames. |
| Skin Prevention | Protective gloves. |
| Ingestion Prevention | Do not eat, drink, or smoke during work. |
| Signs and Symptoms | Cough.Redness. |
| ICSC Environmental Data | Environmental effects from the substance have not been investigated adequately. |
| 수질 위해 등급(WGK) | 3 |
| TSCA 등재 상태 | TSCA listed |
| RTECS 번호 | DG9660000 |
| 독성 | LD50 ipr-mus: 367 mg/kg ARZNAD 21,284,71 |
| 관세 코드 | 29309070 |
| 위험 문구(R) | 36/37/38 |
| 위험 표시 | Xi |
| 안전 문구(S) | 26-36-24/25 |
| 위험 참고 사항 | Harmful/irritant |
| 저장 분류 | 11 - Combustible Solids |
용도
용도
2,2'-Dithiosalicylic acid is an organosulfur compound produced from dibenzothiophene metabolites that is in turn biodegraded into transient metabolites such as benzoic acid.It is used in the preparation of a new class of anti-HIV-1 agents.
일반 설명
2,2′-Dithiodibenzoic acid is an sulfhydryl modifying reagent. 2,2′-Dithiodibenzoic acid on cocrystallization with imidazole or 4-methylimidazole affords bis(imidazolium) 2,2′-dithiodibenzoate and 4-methylimidazolium 2-[(2-carboxyphenyl)disulfanyl]benzoate organic salt, respectively. It also cocrystallizes with isonicotinohydrazide from methanol solution to afford the 1:2 cocrystal, 2,2′-dithiodibenzoic acid-isonicotinohydrazide.